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PUBCHEM-ZINC06442123

 MMsINC code: MMs03731985
Type: Neutral
Formula: C21H20N6O2S
SMILES:   S(Cc1nc(O)c2c(n1)cccc2)c1nnc(n1C)CNC(=O)c1cc(ccc1)C
InChI:   InChI=1/C21H20N6O2S/c1-13-6-5-7-14(10-13)19(28)22-11-18-25-26-21(27(18)2)30-12-17-23-16-9-4-3-8-15(16)20(29)24-17/h3-10H,11-12H2,1-2H3,(H,22,28)(H,23,24,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.6843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.497 g/mol  logS: -6.01887  SlogP: 3.88662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0209943  Sterimol/B1: 3.61927  Sterimol/B2: 3.75158  Sterimol/B3: 4.30035
  Sterimol/B4: 5.55247  Sterimol/L: 22.6756 
 
 Surface and Volume Properties
  Accessible surface: 726.628  Positive charged surface: 425.253  Negative charged surface: 296.221  Volume: 385.5
  Hydrophobic surface: 503.126  Hydrophilic surface: 223.502
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.